Chlorine in PDB 5u2g: 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae

The structure of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae, PDB code: 5u2g was solved by G.Minasov, Z.Wawrzak, L.Shuvalova, O.Kiryukhina, I.Dubrovska, S.Grimshaw, K.Kwon, W.F.Anderson, Center For Structural Genomics Of Infectiousdiseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.15 / 2.61
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	87.448, 111.928, 107.693, 90.00, 90.40, 90.00
R / Rfree (%)	17.9 / 22.3

The binding sites of Chlorine atom in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae (pdb code 5u2g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae, PDB code: 5u2g:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl909 b:96.5 occ:1.00 CG A:PHE440 3.9 59.8 1.0 CD1 A:PHE440 4.0 61.9 1.0 CD2 A:PHE440 4.0 58.7 1.0 CE1 A:PHE440 4.1 63.9 1.0 CE2 A:PHE440 4.2 59.0 1.0 CZ A:PHE440 4.2 61.8 1.0 OD2 A:ASP756 4.5 69.5 1.0 CG A:ASP756 4.5 69.7 1.0 CB A:PHE440 4.5 58.6 1.0 CB A:ASP756 4.7 71.0 1.0 OD1 A:ASP756 4.9 69.1 1.0

Chlorine binding site 2 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl910 b:69.4 occ:1.00 O A:HOH1042 3.3 50.6 1.0 OG1 A:THR731 3.4 63.6 1.0 N A:ALA769 4.0 52.9 1.0 CB A:ALA767 4.1 60.4 1.0 O A:HOH1004 4.2 58.7 1.0 N A:GLY768 4.3 56.8 1.0 CB A:ALA769 4.3 52.0 1.0 CB A:THR729 4.3 52.4 1.0 OG1 A:THR729 4.3 51.6 1.0 CG2 A:THR729 4.5 51.6 1.0 CA A:GLY768 4.7 55.7 1.0 CB A:THR712 4.7 52.6 1.0 CB A:THR731 4.7 62.3 1.0 CA A:ALA769 4.8 53.7 1.0 C A:GLY768 4.9 53.4 1.0 CG2 A:THR712 4.9 52.5 1.0

Chlorine binding site 3 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl911 b:75.9 occ:1.00 N A:ILE577 3.2 58.8 1.0 NH2 A:ARG275 3.4 60.8 1.0 N A:ILE578 3.5 54.1 1.0 CB A:TYR576 3.7 54.7 1.0 CA A:TYR576 3.8 55.9 1.0 C A:TYR576 4.0 57.9 1.0 O A:HOH1021 4.0 54.4 1.0 CG A:GLU271 4.0 64.7 1.0 OE2 A:GLU271 4.1 69.3 1.0 CB A:ILE578 4.1 54.8 1.0 CA A:ILE577 4.2 57.9 1.0 CG1 A:ILE578 4.2 53.7 1.0 CG2 A:ILE577 4.2 59.0 1.0 CD A:GLU271 4.2 69.4 1.0 C A:ILE577 4.4 57.0 1.0 CA A:ILE578 4.4 54.0 1.0 CD1 A:ILE578 4.5 54.6 1.0 CB A:ILE577 4.7 58.7 1.0 CZ A:ARG275 4.7 61.2 1.0 CG A:TYR576 4.8 52.9 1.0 CD2 A:TYR576 4.8 54.8 1.0 O A:ILE578 4.8 54.0 1.0 CB A:GLU271 5.0 62.3 1.0 OE1 A:GLU271 5.0 71.6 1.0

Chlorine binding site 4 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl912 b:72.1 occ:1.00 NE2 A:GLN301 3.1 51.6 1.0 NE2 A:GLN297 3.2 44.3 1.0 O A:HOH1020 3.4 49.2 1.0 CG A:GLN301 3.6 58.8 1.0 O A:HOH1071 3.7 30.2 0.5 CD2 A:TYR263 3.8 58.7 1.0 CD A:GLN301 3.8 56.2 1.0 CG2 A:VAL430 4.0 48.3 1.0 O A:VAL429 4.1 47.6 1.0 CA A:VAL430 4.2 48.4 1.0 O A:HOH1114 4.3 45.8 1.0 CG1 A:VAL430 4.4 50.7 1.0 NH2 A:ARG305 4.4 51.9 1.0 CB A:VAL430 4.4 49.6 1.0 CE2 A:TYR263 4.4 58.4 1.0 CD A:GLN297 4.5 48.7 1.0 CA A:ALA261 4.6 70.0 1.0 CG A:TYR263 4.8 59.9 1.0 CB A:TYR263 4.9 59.7 1.0 N A:GLY431 4.9 47.7 1.0 CB A:GLN301 4.9 59.8 1.0 C A:VAL429 5.0 47.6 1.0

Chlorine binding site 5 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl909 b:69.5 occ:0.50 CD2 B:PHE440 4.0 59.5 1.0 CG B:PHE440 4.0 59.1 1.0 CE2 B:PHE440 4.1 61.6 1.0 CD1 B:PHE440 4.1 63.5 1.0 CZ B:PHE440 4.2 62.1 1.0 CE1 B:PHE440 4.2 65.1 1.0 OD2 B:ASP756 4.2 67.5 1.0 CG B:ASP756 4.4 67.0 1.0 CB B:ASP756 4.5 69.1 1.0 CB B:PHE440 4.6 56.6 1.0

Chlorine binding site 6 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl910 b:75.3 occ:1.00 O B:HOH1034 3.2 52.6 1.0 OG1 B:THR731 3.4 65.5 1.0 O B:HOH1050 3.7 57.9 1.0 OG1 B:THR729 4.2 55.5 1.0 N B:ALA769 4.2 53.3 1.0 CB B:ALA767 4.3 59.4 1.0 CB B:THR729 4.3 56.0 1.0 N B:GLY768 4.5 57.6 1.0 CB B:ALA769 4.5 51.6 1.0 CG2 B:THR729 4.6 56.6 1.0 CB B:THR712 4.6 51.2 1.0 CB B:THR731 4.6 65.1 1.0 CG2 B:THR712 4.6 51.7 1.0 CA B:GLY768 4.8 54.7 1.0

Chlorine binding site 7 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl911 b:70.5 occ:1.00 N B:ILE577 3.2 55.2 1.0 NH2 B:ARG275 3.3 59.8 1.0 N B:ILE578 3.5 52.9 1.0 CB B:TYR576 3.7 51.3 1.0 CA B:TYR576 3.8 52.7 1.0 O B:HOH1022 3.8 54.2 1.0 C B:TYR576 4.0 53.7 1.0 CG B:GLU271 4.0 60.3 1.0 CB B:ILE578 4.0 54.1 1.0 CG1 B:ILE578 4.1 53.5 1.0 CA B:ILE577 4.2 55.7 1.0 CG2 B:ILE577 4.2 57.3 1.0 OE2 B:GLU271 4.3 71.0 1.0 CD B:GLU271 4.3 66.3 1.0 C B:ILE577 4.3 55.4 1.0 CA B:ILE578 4.3 53.0 1.0 CD1 B:ILE578 4.4 54.9 1.0 CZ B:ARG275 4.6 59.2 1.0 CB B:ILE577 4.6 57.0 1.0 O B:ILE578 4.7 50.7 1.0 CD2 B:TYR576 4.7 51.2 1.0 CG B:TYR576 4.8 49.6 1.0

Chlorine binding site 8 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl912 b:62.7 occ:1.00 NE2 B:GLN301 3.1 53.5 1.0 O B:HOH1125 3.2 54.1 1.0 O B:HOH1007 3.2 50.2 1.0 NE2 B:GLN297 3.4 44.2 1.0 CG B:GLN301 3.6 59.8 1.0 CD2 B:TYR263 3.6 61.7 1.0 O B:HOH1052 3.7 61.7 1.0 CD B:GLN301 3.8 57.3 1.0 CE2 B:TYR263 4.1 60.4 1.0 O B:VAL429 4.1 51.3 1.0 CA B:VAL430 4.2 50.6 1.0 CG2 B:VAL430 4.2 53.9 1.0 CG1 B:VAL430 4.3 54.3 1.0 NH2 B:ARG305 4.3 53.8 1.0 CB B:VAL430 4.5 53.7 1.0 CD B:GLN297 4.7 47.4 1.0 CA B:ALA261 4.7 66.5 1.0 CG B:TYR263 4.7 59.8 1.0 N B:GLY431 4.8 51.5 1.0 O B:GLY432 4.9 48.5 1.0 CB B:TYR263 5.0 57.4 1.0 CB B:GLN301 5.0 58.0 1.0

Chlorine binding site 9 out of 9 in the 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl913 b:96.0 occ:1.00 NZ B:LYS587 3.2 0.6 1.0 CD2 B:LEU589 3.6 72.3 1.0 CE B:LYS587 3.9 99.7 1.0 CD B:LYS587 4.5 95.0 1.0

G.Minasov, Z.Wawrzak, L.Shuvalova, O.Kiryukhina, I.Dubrovska, S.Grimshaw, K.Kwon, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases(Csgid). 2.6 Angstrom Resolution Crystal Structure of Penicillin-Binding Protein 1A From Haemophilus Influenzae. To Be Published.